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NaCoSb6

Alexandria ALEX

Alex-ID: agm005803439 · Space group: C2/m (#12)

Basic Information

Formula
NaCoSb6
Alex-ID
agm005803439
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.08
ų
Cell a
7.9958
Å
Cell b
7.9958
Å
Cell c
9.0768
Å
α angle
110.90
°
β angle
102.65
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoSb6
Na
2.00 · 12.5%
Co
2.00 · 12.5%
Sb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-66.4645
eV
Raw total energy
-66.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
6.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_865_spg12

Decomposition

CoSb3 Sb NaSb

Computed at

2023-07-25 00:28:58.433777

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803439).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005803439
data_agm005803439
_cell_length_a     7.99581
_cell_length_b     7.99581
_cell_length_c     9.07676
_cell_angle_alpha  110.90284
_cell_angle_beta   102.64584
_cell_angle_gamma  110.27111
_cell_volume       468.07860
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.12365 0.61932 0.74297 1.00000
  Sb2 Sb 0.87635 0.38068 0.25703 1.00000
  Sb3 Sb 0.84497 0.68184 0.52681 1.00000
  Sb4 Sb 0.15503 0.31816 0.47319 1.00000
  Sb5 Sb 0.80602 0.15974 0.62702 1.00000
  Sb6 Sb 0.19398 0.84026 0.37298 1.00000
  Sb7 Sb 0.46728 0.82100 0.62702 1.00000
  Sb8 Sb 0.53272 0.17900 0.37298 1.00000
  Sb9 Sb 0.70885 0.81568 0.21150 1.00000
  Sb10 Sb 0.29115 0.18432 0.78850 1.00000
  Sb11 Sb 0.60418 0.49735 0.78850 1.00000
  Sb12 Sb 0.39582 0.50265 0.21150 1.00000
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